2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid

C28H37N3O6 — CID 90268783

IUPAC2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid
SMILESC[C@@H]1C[C@H]2CC1CC[C@H](N1[C@@H]3CCC[C@H]1CC(N(C(=O)C(=O)O)c1ccccc1NC(=O)C(=O)O)C3)C2
InChIInChI=1S/C28H37N3O6/c1-16-11-17-12-18(16)9-10-21(13-17)30-19-5-4-6-20(30)15-22(14-19)31(26(33)28(36)37)24-8-3-2-7-23(24)29-25(32)27(34)35/h2-3,7-8,16-22H,4-6,9-15H2,1H3,(H,29,32)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?/m1/s1
InChIKeyQDLMMMNDDTZHBV-LQSWISSDSA-N
MW511.62 g/mol
LogP3.73
Rot. Bonds4

About 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid

2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid (PubChem CID 90268783) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid
PubChem CID90268783
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid
SMILESC[C@@H]1C[C@H]2CC1CC[C@H](N1[C@@H]3CCC[C@H]1CC(N(C(=O)C(=O)O)c1ccccc1NC(=O)C(=O)O)C3)C2
InChIInChI=1S/C28H37N3O6/c1-16-11-17-12-18(16)9-10-21(13-17)30-19-5-4-6-20(30)15-22(14-19)31(26(33)28(36)37)24-8-3-2-7-23(24)29-25(32)27(34)35/h2-3,7-8,16-22H,4-6,9-15H2,1H3,(H,29,32)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?/m1/s1
InChIKeyQDLMMMNDDTZHBV-LQSWISSDSA-N
XLogP3.73
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid with MolForge

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Related Compounds

2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid
CID 122548979
3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid
CID 90268724
2-[acetyl(cyclopentyl)amino]-6-(oxaloamino)benzoic acid
CID 70297290
N-(2-aminophenyl)-N-[(1S,5R)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 90268864
2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid
CID 90268729
3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid
CID 90268745
2-[N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-3-bicyclo[3.3.1]nonanyl]-2-[carboxy(formyl)amino]anilino]-2-oxoacetic acid
CID 122530824
1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid
CID 90268770
N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide
CID 161087797
N-[2-[cyclopentyl(methyl)amino]phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015008
N-[2-[cyclopentyl(methyl)amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119899295
2-amino-N-[2-[cyclopentyl(methyl)amino]phenyl]propanamide;dihydrochloride
CID 119899288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid (CID 90268783) is 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid is C[C@@H]1C[C@H]2CC1CC[C@H](N1[C@@H]3CCC[C@H]1CC(N(C(=O)C(=O)O)c1ccccc1NC(=O)C(=O)O)C3)C2.
What is the InChIKey of 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid?
The InChIKey is QDLMMMNDDTZHBV-LQSWISSDSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-16-11-17-12-18(16)9-10-21(13-17)30-19-5-4-6-20(30)15-22(14-19)31(26(33)28(36)37)24-8-3-2-7-23(24)29-25(32)27(34)35/h2-3,7-8,16-22H,4-6,9-15H2,1H3,(H,29,32)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?/m1/s1.
What are the key properties of 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid?
2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid has a molecular weight of 511.62 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,5S)-9-[(1S,3S,7R)-7-methyl-3-bicyclo[4.2.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-oxaloamino]anilino]-2-oxoacetic acid is sourced from PubChem (CID 90268783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).